2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid

C20H18FNO3S — CID 87990126

IUPAC2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid
SMILESCc1ccc(C(=S)n2c(C)c(C(C)C(=O)O)c3cc(O)c(F)cc32)cc1
InChIInChI=1S/C20H18FNO3S/c1-10-4-6-13(7-5-10)19(26)22-12(3)18(11(2)20(24)25)14-8-17(23)15(21)9-16(14)22/h4-9,11,23H,1-3H3,(H,24,25)
InChIKeyVTTNOPSHQVFYRB-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.51
Rot. Bonds3

About 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid

2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid (PubChem CID 87990126) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid
PubChem CID87990126
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid
SMILESCc1ccc(C(=S)n2c(C)c(C(C)C(=O)O)c3cc(O)c(F)cc32)cc1
InChIInChI=1S/C20H18FNO3S/c1-10-4-6-13(7-5-10)19(26)22-12(3)18(11(2)20(24)25)14-8-17(23)15(21)9-16(14)22/h4-9,11,23H,1-3H3,(H,24,25)
InChIKeyVTTNOPSHQVFYRB-UHFFFAOYSA-N
XLogP4.51
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid?
The IUPAC name of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid (CID 87990126) is 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid?
The canonical SMILES for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid is Cc1ccc(C(=S)n2c(C)c(C(C)C(=O)O)c3cc(O)c(F)cc32)cc1.
What is the InChIKey of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid?
The InChIKey is VTTNOPSHQVFYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-10-4-6-13(7-5-10)19(26)22-12(3)18(11(2)20(24)25)14-8-17(23)15(21)9-16(14)22/h4-9,11,23H,1-3H3,(H,24,25).
What are the key properties of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid?
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 87990126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).